5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one

C7H9BrN2O2 — CID 66308331

IUPAC5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCO)c(=O)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-5-6(8)7(12)10(2-3-11)4-9-5/h4,11H,2-3H2,1H3
InChIKeyRTKBGDRYCYXTCB-UHFFFAOYSA-N
MW233.06 g/mol
LogP0.31
Rot. Bonds2

About 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one

5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one (PubChem CID 66308331) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one
PubChem CID66308331
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCO)c(=O)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-5-6(8)7(12)10(2-3-11)4-9-5/h4,11H,2-3H2,1H3
InChIKeyRTKBGDRYCYXTCB-UHFFFAOYSA-N
XLogP0.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one (CID 66308331) is 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one is Cc1ncn(CCO)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The InChIKey is RTKBGDRYCYXTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-5-6(8)7(12)10(2-3-11)4-9-5/h4,11H,2-3H2,1H3.
What are the key properties of 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one has a molecular weight of 233.06 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-hydroxyethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).